methyl [(Z)-5-methylhex-2-enyl] carbonate

C9H16O3 — CID 101449661

IUPACmethyl [(Z)-5-methylhex-2-enyl] carbonate
SMILESCOC(=O)OC/C=C\CC(C)C
InChIInChI=1S/C9H16O3/c1-8(2)6-4-5-7-12-9(10)11-3/h4-5,8H,6-7H2,1-3H3/b5-4-
InChIKeyCYYSNTNNMOOWSD-PLNGDYQASA-N
MW172.22 g/mol
LogP2.37
Rot. Bonds4

About methyl [(Z)-5-methylhex-2-enyl] carbonate

methyl [(Z)-5-methylhex-2-enyl] carbonate (PubChem CID 101449661) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl [(Z)-5-methylhex-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(Z)-5-methylhex-2-enyl] carbonate
PubChem CID101449661
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl [(Z)-5-methylhex-2-enyl] carbonate
SMILESCOC(=O)OC/C=C\CC(C)C
InChIInChI=1S/C9H16O3/c1-8(2)6-4-5-7-12-9(10)11-3/h4-5,8H,6-7H2,1-3H3/b5-4-
InChIKeyCYYSNTNNMOOWSD-PLNGDYQASA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [(Z)-5-methylhex-2-enyl] carbonate?
The IUPAC name of methyl [(Z)-5-methylhex-2-enyl] carbonate (CID 101449661) is methyl [(Z)-5-methylhex-2-enyl] carbonate.
What is the SMILES notation for methyl [(Z)-5-methylhex-2-enyl] carbonate?
The canonical SMILES for methyl [(Z)-5-methylhex-2-enyl] carbonate is COC(=O)OC/C=C\CC(C)C.
What is the InChIKey of methyl [(Z)-5-methylhex-2-enyl] carbonate?
The InChIKey is CYYSNTNNMOOWSD-PLNGDYQASA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)6-4-5-7-12-9(10)11-3/h4-5,8H,6-7H2,1-3H3/b5-4-.
What are the key properties of methyl [(Z)-5-methylhex-2-enyl] carbonate?
methyl [(Z)-5-methylhex-2-enyl] carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(Z)-5-methylhex-2-enyl] carbonate is sourced from PubChem (CID 101449661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).